PC-Compounds ::= {
{
id {
id cid 60188063
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
element {
f,
f,
f,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
29,
29,
29,
18,
52,
19,
25,
10,
11,
15,
14,
16,
25,
19,
28,
50,
12,
14,
30,
13,
16,
31,
13,
18,
32,
19,
33,
34,
35,
17,
36,
37,
24,
20,
21,
38,
39,
40,
22,
41,
42,
23,
43,
44,
23,
45,
46,
47,
48,
26,
49,
27,
27,
51,
53,
29,
54,
55
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 7,
top 14,
bottom 12,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 13,
bottom 16,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 10,
top 13,
bottom 18,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 12,
bottom 19,
below 33,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 26089, 10, -4 },
{ 16089, 10, -4 },
{ 26089, 10, -4 },
{ 36181, 10, -4 },
{ 56089, 10, -4 },
{ 108236, 10, -4 },
{ 74857, 10, -4 },
{ 90579, 10, -4 },
{ 41089, 10, -4 },
{ 67491, 10, -4 },
{ 70079, 10, -4 },
{ 53501, 10, -4 },
{ 56089, 10, -4 },
{ 87823, 10, -4 },
{ 79857, 10, -4 },
{ 82289, 10, -4 },
{ 74857, 10, -4 },
{ 44841, 10, -4 },
{ 51089, 10, -4 },
{ 64912, 10, -4 },
{ 78924, 10, -4 },
{ 62832, 10, -4 },
{ 71493, 10, -4 },
{ 82855, 10, -4 },
{ 100011, 10, -4 },
{ 92182, 10, -4 },
{ 100818, 10, -4 },
{ 36089, 10, -4 },
{ 26089, 10, -4 },
{ 65291, 10, -4 },
{ 72279, 10, -4 },
{ 48582, 10, -4 },
{ 60074, 10, -4 },
{ 87874, 10, -4 },
{ 93966, 10, -4 },
{ 84606, 10, -4 },
{ 84606, 10, -4 },
{ 7148, 10, -3 },
{ 40856, 10, -4 },
{ 48826, 10, -4 },
{ 64912, 10, -4 },
{ 58746, 10, -4 },
{ 82568, 10, -4 },
{ 84294, 10, -4 },
{ 56936, 10, -4 },
{ 60311, 10, -4 },
{ 67848, 10, -4 },
{ 761, 10, -2 },
{ 77676, 10, -4 },
{ 37989, 10, -4 },
{ 92591, 10, -4 },
{ 30811, 10, -4 },
{ 1064, 10, -2 },
{ 41916, 10, -4 },
{ 35013, 10, -4 }
},
y {
{ -22521, 10, -4 },
{ -32521, 10, -4 },
{ -42521, 10, -4 },
{ -5541, 10, -4 },
{ -32521, 10, -4 },
{ -11911, 10, -4 },
{ 9373, 10, -4 },
{ -13177, 10, -4 },
{ -2386, 10, -3 },
{ -453, 10, -4 },
{ -10112, 10, -4 },
{ -5541, 10, -4 },
{ -152, 10, -2 },
{ -3564, 10, -4 },
{ 18034, 10, -4 },
{ -18769, 10, -4 },
{ 26694, 10, -4 },
{ -541, 10, -4 },
{ -2386, 10, -3 },
{ 27739, 10, -4 },
{ 35829, 10, -4 },
{ 37521, 10, -4 },
{ 42521, 10, -4 },
{ -2917, 10, -3 },
{ -17598, 10, -4 },
{ -33808, 10, -4 },
{ -27983, 10, -4 },
{ -32521, 10, -4 },
{ -32521, 10, -4 },
{ 7758, 10, -4 },
{ -18322, 10, -4 },
{ -9315, 10, -4 },
{ -1995, 10, -3 },
{ 2636, 10, -4 },
{ -2726, 10, -4 },
{ 22019, 10, -4 },
{ 14048, 10, -4 },
{ 21494, 10, -4 },
{ 4209, 10, -4 },
{ 4209, 10, -4 },
{ 21539, 10, -4 },
{ 27091, 10, -4 },
{ 40845, 10, -4 },
{ 32729, 10, -4 },
{ 35605, 10, -4 },
{ 43185, 10, -4 },
{ 47537, 10, -4 },
{ 46669, 10, -4 },
{ -32577, 10, -4 },
{ -18491, 10, -4 },
{ -39994, 10, -4 },
{ -2441, 10, -4 },
{ -30679, 10, -4 },
{ -34641, 10, -4 },
{ -38626, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
11,
12,
13,
16,
24,
25,
26
},
aid2 {
16,
25,
30,
31,
18,
19,
24,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 73, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07B31800000000000000000000000000001E20000002C40
00000580000000800000001F00100800000D28E18016000003C002008800255250008000002002
0008088108004808501A00C100144000069600888183BE11020E80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-
11-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-
11-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,9R,10R,11R)-12-(cyclopenty
lmethyl)-10-(hydroxymethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatr
icyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
6-oxo-N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-
11-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,9R,10R,11R)-12-(cyclopentylmethyl)-10-(hydroxymethyl)-
6-oxidanylidene-N-[2,2,2-tris(fluoranyl)ethyl]-7,12-diazatricyclo[7.2.1.02,7]d
odeca-2,4-diene-11-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,9R,10R,11R)-12-(cyclopentylmethyl)-6-keto-10-methylol-
N-(2,2,2-trifluoroethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-car
boxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H26F3N3O3/c21-20(22,23)11-24-19(29)17-13(10-27
)15-9-25-14(6-3-7-16(25)28)18(17)26(15)8-12-4-1-2-5-12/h3,6-7,12-13,15,17-18,2
7H,1-2,4-5,8-11H2,(H,24,29)/t13-,15-,17+,18+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CDOOMAAANHRXRY-OXXUSNJHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 17, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.19262619"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H26F3N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(C1)CN2C3CN4C(=O)C=CC=C4C2C(C3CO)C(=O)NCC(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(C1)CN2[C@H]3CN4C(=O)C=CC=C4[C@@H]2[C@@H]([C@H]3CO)C(
=O)NCC(F)(F)F"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 729, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.19262619"
}
},
count {
heavy-atom 29,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}